XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy-Reference-Cited by-同舟云学术

XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

Published:2023 Issue:5 Volume:14 Page:1252-1262
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Price Alastair J. A.¹^ORCID,Otero-de-la-Roza Alberto²^ORCID,Johnson Erin R.¹^ORCID

Affiliation:

1. Department of Chemistry, Dalhousie University, 6274 Coburg Rd, Halifax, B3H 4R2, Nova Scotia, Canada

2. Departamento de Química Física y Analítica and MALTA-Consolider Team, Facultad de Química, Universidad de Oviedo, Oviedo 33006, Spain

Abstract

A new implementation of the XDM dispersion model within FHI-aims allows efficient use of XDM-corrected hybrid functionals, found to be the most accurate DFT methods for molecular crystal lattice energies to date.

Funder

Natural Sciences and Engineering Research Council of Canada

Ministerio de Asuntos Económicos y Transformación Digital, Gobierno de España

Gobierno del Principado de Asturias

Ministerio de Ciencia e Innovación

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/SC/D2SC05997E

Reference124 articles.

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